Structure Database (LMSD)

Common Name
Pregnanediol-3-glucuronide
Systematic Name
Synonyms
LM ID
LMST05010049
Status
Active
Exact Mass
Calculate m/z
496.30362
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
ZFFFJLDTCLJDHL-GWYDXGHGSA-N
InChi (Click to copy)
InChI=1S/C27H44O8/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h13-23,25,28-31H,4-12H2,1-3H3,(H,32,33)/t13-,14-,15-,16+,17-,18+,19+,20+,21+,22-,23+,25-,26+,27-/m1/s1
SMILES (Click to copy)
O([C@H]1C[C@@]2([H])CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](O)C)[C@@]4(C)CC[C@]3([H])[C@@]2(C)CC1)[C@H]1[C@H](O)[C@H]([C@H](O)[C@@H](C(=O)O)O1)O

References

Other Databases

HMDB ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 5
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 481.54
Topological Polar Surface Area 138.75
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 4.31
Molar Refractivity 129.67

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Created at
-
Updated at
23rd Nov 2021